Information card for entry 2225997

Structure parameters

• Common name: calophyllolide
• Chemical name: 5-Methoxy-2,2-dimethyl-6-[(2<i>E</i>)-2-methylbut-2-enoyl]-10-phenyl- 2<i>H</i>,8<i>H</i>-pyrano[2,3-<i>f</i>]chromen-8-one
• Formula: C26 H24 O5
• Calculated formula: C26 H24 O5
• SMILES: o1c(=O)cc(c2c3OC(C=Cc3c(OC)c(c12)C(=O)/C(=C/C)C)(C)C)c1ccccc1
• Title of publication: 5-Methoxy-2,2-dimethyl-6-[(2<i>E</i>)-2-methylbut-2-enoyl]-10-phenyl-2<i>H</i>,8<i>H</i>-pyrano[2,3-<i>f</i>]chromen-8-one (calophyllolide)
• Authors of publication: Kalyanaraman, L.; Mohan Kumar, R.; Vishweshwar, Peddy; Pichai, R.; Narasimhan, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1115
• a: 8.943 ± 0.003 Å
• b: 11.559 ± 0.004 Å
• c: 12.171 ± 0.003 Å
• α: 96.238 ± 0.008°
• β: 104.041 ± 0.005°
• γ: 110.301 ± 0.008°
• Cell volume: 1118.7 ± 0.6 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No